iterations/neb0_image05_iter175.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.474117002175 0.237241920736 0.487588687489} O1 1 1
14 {} {0.329326682753 0.225973925194 0.564401142473} Si1 2 1
14 {} {0.597514011243 0.343077904649 0.463210608813} Si2 3 1
8 {} {0.542718779785 0.495553088546 0.487064487651} O2 4 1
8 {} {0.293833835931 0.362129259915 0.647088682975} O3 5 1
14 {} {0.253894135101 0.519605144697 0.663543466114} Si3 6 1
14 {} {0.556120379283 0.651307041546 0.438525156297} Si4 7 1
1 {} {0.338714859421 0.115450697107 0.663361505245} H1 8 1
1 {} {0.225616391228 0.201975405311 0.461153191301} H2 9 1
1 {} {0.645937149217 0.328986010661 0.324537189874} H3 10 1
1 {} {0.702763755327 0.313773271036 0.56282455364} H4 11 1
1 {} {0.134836839793 0.525773480342 0.751863606566} H5 12 1
1 {} {0.368124205137 0.592835384888 0.725770284405} H6 13 1
1 {} {0.457591790568 0.726132655291 0.52248056873} H7 14 1
1 {} {0.517113721121 0.666637748204 0.293575712726} H8 15 1
1 {} {0.693252779269 0.705549614609 0.458541893313} H10 16 1
8 {} {0.2145396652 0.589691206864 0.517846975603} O 17 1
1 {} {0.264070032026 0.670824176588 0.497680416522} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end